tert-butyl 2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxylate

C27H36N2O4 — CID 23535506

IUPACtert-butyl 2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCC1c1ccc(CN(C(=O)NCCO)c2ccccc2)cc1
InChIInChI=1S/C27H36N2O4/c1-27(2,3)33-25(31)24-12-8-7-11-23(24)21-15-13-20(14-16-21)19-29(26(32)28-17-18-30)22-9-5-4-6-10-22/h4-6,9-10,13-16,23-24,30H,7-8,11-12,17-19H2,1-3H3,(H,28,32)
InChIKeyIKIYYHLJGXEVRM-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.01
Rot. Bonds7

About tert-butyl 2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxylate

tert-butyl 2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 23535506) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is tert-butyl 2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxylate
PubChem CID23535506
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Nametert-butyl 2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCC1c1ccc(CN(C(=O)NCCO)c2ccccc2)cc1
InChIInChI=1S/C27H36N2O4/c1-27(2,3)33-25(31)24-12-8-7-11-23(24)21-15-13-20(14-16-21)19-29(26(32)28-17-18-30)22-9-5-4-6-10-22/h4-6,9-10,13-16,23-24,30H,7-8,11-12,17-19H2,1-3H3,(H,28,32)
InChIKeyIKIYYHLJGXEVRM-UHFFFAOYSA-N
XLogP5.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxylate (CID 23535506) is tert-butyl 2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCCCC1c1ccc(CN(C(=O)NCCO)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxylate?
The InChIKey is IKIYYHLJGXEVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-27(2,3)33-25(31)24-12-8-7-11-23(24)21-15-13-20(14-16-21)19-29(26(32)28-17-18-30)22-9-5-4-6-10-22/h4-6,9-10,13-16,23-24,30H,7-8,11-12,17-19H2,1-3H3,(H,28,32).
What are the key properties of tert-butyl 2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxylate?
tert-butyl 2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 23535506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).